Details of the Drug

General Information of Drug (ID: DM23CEI)

Drug Name
3,8-dibromoboldine
Synonyms 3,8-dibromoboldine; CHEMBL388564
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 485.2
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H19Br2NO4
IUPAC Name
(6aS)-3,8-dibromo-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Canonical SMILES
CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2Br)O)OC)OC)O)Br
InChI
InChI=1S/C19H19Br2NO4/c1-22-5-4-8-13-11(22)6-10-9(7-12(25-2)17(23)16(10)21)14(13)19(26-3)18(24)15(8)20/h7,11,23-24H,4-6H2,1-3H3/t11-/m0/s1
InChIKey
FTUCKVYWXINSAK-NSHDSACASA-N
Cross-matching ID
PubChem CID
10480509
TTD ID
D06FLU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Inhibitor [1]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Neuronal acetylcholine receptor alpha-7 (CHRNA7) TTLA931 ACHA7_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
Dopamine D2 receptor (D2R) DTT DRD2 2.20E-03 -0.51 -1.35
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Halogenated boldine derivatives with enhanced monoamine receptor selectivity. J Nat Prod. 2000 Apr;63(4):480-4.
2 Aporphine metho salts as neuronal nicotinic acetylcholine receptor blockers. Bioorg Med Chem. 2007 May 15;15(10):3368-72.